Ahmet Erdönmez

2-[(2-hydroxy-4-nitrophenyl)aminomethylene]cyclohexa-3,5-dien-1(2H)-one.

The title compound, C(13)H(10)N(2)O(4), adopts the keto-amine tautomeric form and displays an intramolecular N-H...O [N...O = 2.579 (2) A] and three intermolecular O-H...O [O...O = 2.561 (2) A] and C-H...O [C...O = 3.274 (2) and 3.318 (2) A] hydrogen bonds. The keto-amine structure is favoured by through-molecule conjugation between the hydroxy O atom and imine N atom. The dihedral angle between the planes of the two aromatic rings is 10.79 (4) degrees.

C—H⃛O and C—H⃛π interactions in 1-acetyl-4-(p-chloro­benzyl­idene­amino)-3-ethyl-4,5-di­hydro-1H-1,2,4-triazol-5-one

The title compound, C(13)H(13)ClN(4)O(2), contains both a phenyl and a triazole ring, both of which are approximately coplanar with the entire molecule. The triazole ring has substituents at the 1-, 2- and 4-positions. Intramolecular C-H.O and C-H.N interactions, together with intermolecular C-H.O and C-H.pi interactions, help to stabilize the structure.

Structure of 4,4′-butane-(1,4,7-three-p-tolylsulphonyl-1,4,7-three amine) diphthalonitrile

Abstract The crystal structure of the title compound, C41 H35 N7 O6 S3 was determined as monoclinic by single crystal X-Ray diffraction technique. The molecular structure was identified by IR, 1H-NMR, 13C-NMR and elemental analysis. The crystal parameters of this compound are as follows: monoclinic P 2 1/n, a = 12.694(2) Å, b = 26.204(2) Å, c = 13.005(2) Å, β = 102.95(2)°, V = 4216.02(1) Å.3, Z = 4, Dx = 1.289 g/cm3, F(000) = 1704, λ (MoKα) = 0.71070 Å, μ = 0.2 mm−1. The structure was solved by SHELXS-97 and refined by SHELXL-97. R = 0.06 for 3178 observed reflections with I > 2σ (I).

(Z)-2-Meth-oxy-N-[(5-nitro-thio-phen-2-yl)methyl-idene]aniline.

The dihedral angle between the benzene and thiophene rings in the title compound, C12H10N2O3S, is 27.94 (13)°. An intermolecular C—H⋯π interaction contributes to the stability of the crystal structure.

(E)-N-[(2-Eth-oxy-naphthalen-1-yl)methyl-idene]-2-ethyl-aniline.

In the title compound, C21H21NO, the dihedral angle between the naphthalene ring system and the benzene ring is 64.61 (6)°. The molecular structure is stabilized by an intramolecular C—H⋯N hydrogen bond.

(E)-2-[(4-Chloro-phen-yl)imino-meth-yl]-4-(trifluoro-meth-oxy)phenol.

The title compound, C14H9ClF3NO2, crystallizes in a phenol–imine tautomeric form, with a strong intramolecular O—H⋯N hydrogen bond. The dihedral angle between the two benzene rings is 47.62 (9)°. In the crystal, molecules are linked into chains along the c axis by C—H⋯O hydrogen bonds, and weak C—H⋯π interactions involving both benzene rings are also observed.

4,4′-(N-Phenyl-2,2′-imino­diethano­xy)­diphthalo­nitrile

The title compound, C26H19N5O2, contains three aromatic rings, which are not coplanar. The crystal structure is stabilized by intermolecular C—H⋯N contacts.

3,5-Diphenyl-4-(3,4,5-trimethoxybenzylideneamino)-4H-1,2,4-triazole

Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayõ Âs University, TR-55139, Kurupelit-Samsun, Turkey, Karadeniz Teknik University, Faculty of Arts and Sciences, Department of Chemistry, Giresun, Turkey, Ondokuz Mayõs University, Art and Science Faculty, Department of Chemistry, 55139 Samsun, Turkey, and Karadeniz Teknik University, Rize Art and Science Faculty, Department of Chemistry, Rize, Turkey

5-Allyl-3-methoxy-2-(p-tolylsulfonyloxy)azobenzene

The structure of the title compound, 5-allyl-3-methoxy-2-(p-tolylsulfonyloxy)diphenyldiazene, C 23 H 22 N 2 O 4 S, shows the characteristic features of azobenzene derivatives. The rings in the azobenzene frame are twisted by 16.97 (2) and 5.47 (2)° out of the azo group plane. The larger twist is associated with the 5-allyl-3-methoxy ring. The azobenzene moiety of the molecule has a trans configuration.

Synthesis, spectroscopic properties and DFT study of ( E )-1-[(3-(trifluoromethyl)phenylimino)methyl]naphthalen-2-olate

The Schiff base (E)-1-[(3-(trifluoromethyl)phenylimino)methyl]naphthalen-2-olate was synthesized from the reaction of 2-hydroxy-1-naphthaldehyde with 3-trifluoromethylaniline. The title compound has been characterized by FT-IR, UV-vis and X-ray single-crystal techniques. The present X-ray investigation shows that the compound exists in the zwitterionic form. Molecular geometry of the compound in the ground state have been calculated using the density functional method (DFT) with 6-31G(d,p) basis set and compared with the experimental data. The calculated results show that the optimized geometry can well reproduce the crystal structural parameters. By using TD-DFT method electronic absorption spectra of the compound have been predicted and a good agreement with the TD-DFT method and experimental one is determined. In addition DFT calculations of the compound, molecular electrostatic potential (MEP), frontier molecular orbital analysis (HOMO-LUMO) and non-linear optical (NLO) properties were performed at B3LYP/6-31G(d,p).